GENERAL INFO

Title: 000059133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.293824206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1335 -1.6475 0.9850 2.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6683 -105.5239 -122.9198 12.0242 3.6398 5.2945

JOB |

Energies

Energy Value Units
SCF Done: -879.293775520 Eh
Zero-point correction 0.309874 Eh
Thermal correction to Energy 0.328110 Eh
Thermal correction to Enthalpy 0.329054 Eh
Thermal correction to Gibbs Free Energy 0.262199 Eh
Sum of electronic and zero-point Energies -878.983902 Eh
Sum of electronic and thermal Energies -878.965666 Eh
Sum of electronic and thermal Enthalpies -878.964722 Eh
Sum of electronic and thermal Free Energies -879.031577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2394 -1.3875 1.2280 2.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3944 -106.8108 -123.9530 11.0171 1.3580 2.3303

Report data Creative Commons License
This HTML file Creative Commons License